methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate

C9H14N4O3S — CID 83117228

IUPACmethyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCNC(N)=O)sc1C
InChIInChI=1S/C9H14N4O3S/c1-5-6(7(14)16-2)13-9(17-5)12-4-3-11-8(10)15/h3-4H2,1-2H3,(H,12,13)(H3,10,11,15)
InChIKeyJSJIYWMBQYFJAX-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.32
Rot. Bonds5

About methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 83117228) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID83117228
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Namemethyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCNC(N)=O)sc1C
InChIInChI=1S/C9H14N4O3S/c1-5-6(7(14)16-2)13-9(17-5)12-4-3-11-8(10)15/h3-4H2,1-2H3,(H,12,13)(H3,10,11,15)
InChIKeyJSJIYWMBQYFJAX-UHFFFAOYSA-N
XLogP0.32
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106241502
methyl 2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106543880
methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
CID 113307344
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220
methyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423035
methyl 5-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 115423500
methyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113307081
methyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 130179602
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-methyl-2-(3-methylpentan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 106331938
methyl 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113307000
methyl 2-[2-(furan-2-yl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 83117228) is methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCNC(N)=O)sc1C.
What is the InChIKey of methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is JSJIYWMBQYFJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-5-6(7(14)16-2)13-9(17-5)12-4-3-11-8(10)15/h3-4H2,1-2H3,(H,12,13)(H3,10,11,15).
What are the key properties of methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 83117228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).